(2S)-2-(4-bromophenyl)-2-(diphenylphosphorylamino)propanenitrile

C21H18BrN2OP — CID 102391094

IUPAC(2S)-2-(4-bromophenyl)-2-(diphenylphosphorylamino)propanenitrile
SMILESC[C@](C#N)(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C21H18BrN2OP/c1-21(16-23,17-12-14-18(22)15-13-17)24-26(25,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15H,1H3,(H,24,25)/t21-/m1/s1
InChIKeyHWEIKKFCYFQRBJ-OAQYLSRUSA-N
MW425.27 g/mol
LogP4.71
Rot. Bonds5

About (2S)-2-(4-bromophenyl)-2-(diphenylphosphorylamino)propanenitrile

(2S)-2-(4-bromophenyl)-2-(diphenylphosphorylamino)propanenitrile (PubChem CID 102391094) has the molecular formula C21H18BrN2OP and a molecular weight of 425.27 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)-2-(diphenylphosphorylamino)propanenitrile.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)-2-(diphenylphosphorylamino)propanenitrile
PubChem CID102391094
Molecular FormulaC21H18BrN2OP
Molecular Weight425.27 g/mol
Exact Mass424.03
IUPAC Name(2S)-2-(4-bromophenyl)-2-(diphenylphosphorylamino)propanenitrile
SMILESC[C@](C#N)(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C21H18BrN2OP/c1-21(16-23,17-12-14-18(22)15-13-17)24-26(25,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15H,1H3,(H,24,25)/t21-/m1/s1
InChIKeyHWEIKKFCYFQRBJ-OAQYLSRUSA-N
XLogP4.71
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(diphenylphosphorylamino)-2-(4-methylphenyl)propanenitrile
CID 135071298
2-(diphenylphosphorylamino)-2-naphthalen-2-ylpropanenitrile
CID 135070541
(1R)-N-diphenylphosphoryl-1-isocyano-1-phenylethanamine
CID 134998534
(1R)-N-diphenylphosphoryl-1-isocyano-1-(4-methylphenyl)ethanamine
CID 134998544
N-(1-cyano-1-phenylethyl)formamide
CID 174786305
(2R)-2-[(1S)-1-(4-bromophenyl)-1-(diphenylphosphinothioylamino)ethyl]-2H-furan-5-one
CID 134948028
1-(4-bromophenyl)-1-dimethylphosphorylethanol
CID 171643720
2-anilino-2-(4-bromophenyl)propanoic acid
CID 60990809
4-bromo-N-[methyl(phenoxy)phosphoryl]aniline
CID 11864281
4-bromo-N-(2-phenylpropan-2-yl)benzamide
CID 47444769
2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-2-methylpropanenitrile
CID 71061181
2-(benzhydrylamino)-2-phenylpropanenitrile
CID 101454893

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenyl)-2-(diphenylphosphorylamino)propanenitrile?
The IUPAC name of (2S)-2-(4-bromophenyl)-2-(diphenylphosphorylamino)propanenitrile (CID 102391094) is (2S)-2-(4-bromophenyl)-2-(diphenylphosphorylamino)propanenitrile.
What is the SMILES notation for (2S)-2-(4-bromophenyl)-2-(diphenylphosphorylamino)propanenitrile?
The canonical SMILES for (2S)-2-(4-bromophenyl)-2-(diphenylphosphorylamino)propanenitrile is C[C@](C#N)(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of (2S)-2-(4-bromophenyl)-2-(diphenylphosphorylamino)propanenitrile?
The InChIKey is HWEIKKFCYFQRBJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H18BrN2OP/c1-21(16-23,17-12-14-18(22)15-13-17)24-26(25,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15H,1H3,(H,24,25)/t21-/m1/s1.
What are the key properties of (2S)-2-(4-bromophenyl)-2-(diphenylphosphorylamino)propanenitrile?
(2S)-2-(4-bromophenyl)-2-(diphenylphosphorylamino)propanenitrile has a molecular weight of 425.27 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)-2-(diphenylphosphorylamino)propanenitrile is sourced from PubChem (CID 102391094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).